{"id":33043,"npaid":"NPA033043","original_name":"Fusarochromene","mol_formula":"C17H22N2O4","mol_weight":"318.3730","exact_mass":"318.1580","inchikey":"JWWKBOBMBFAOAR-LLVKDONJSA-N","smiles":"CC(=O)N[C@@H](CO)CC(=O)C1=C(N)C2=C(C=C1)OC(C)(C)C=C2","cluster_id":835,"node_id":724,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H22N2O4/c1-10(21)19-11(9-20)8-14(22)12-4-5-15-13(16(12)18)6-7-17(2,3)23-15/h4-7,11,20H,8-9,18H2,1-3H3,(H,19,21)/t11-/m1/s1","m_plus_h":"319.1653","m_plus_na":"341.1472","origin_reference":{"doi":"10.1039/d0ob02031a","pmid":33107888,"authors":"Marshall, James W.; De Mattos-Shipley, Kate M. J.; Ghannam, Iman A. Y.; Munawar, Asifa; Killen, Jonathan C.; Lazarus, Colin M.; Cox, Russell J.; Willis, Christine L.; Simpson, Thomas J.","title":"Fusarochromene, a novel tryptophan-derived metabolite from Fusarium sacchari","journal":"Organic & Biomolecular Chemistry","year":2021,"volume":"19","issue":"1","pages":"182-187"},"origin_organism":{"id":10692,"type":"Fungus","genus":"Fusarium","species":"sacchari","taxon":{"id":927,"name":"Fusarium","rank":"genus","taxon_db":"mycobank","external_id":"8284","ncbi_id":5506,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":921,"name":"Nectriaceae","rank":"family","taxon_db":"mycobank","external_id":"81059","ncbi_id":110618}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/d0ob02031a","structure_smiles":"CC(=O)N[C@@H](CO)CC(=O)C1=C(N)C2=C(C=C1)OC(C)(C)C=C2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002256"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"CC(=O)N[C@@H](CO)CC(=O)C1=C(N)C2=C(OC(C)(C)C=C2)C=C1","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=JWWKBOBMBFAOAR-LLVKDONJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","2,2-dimethyl-1-benzopyrans","Acetamides","Acryloyl compounds","Alcohols and polyols","Alkyl aryl ethers","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzopyrans","Butyrophenones","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Enones","Ethers","Hydrocarbon derivatives","Ketones","Monoalkylamines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Primary amines","Pyrans","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.","substituents":["2,2-dimethyl-1-benzopyran","Butyrophenone","Aryl alkyl ketone","Aryl ketone","Alkyl aryl ether","Alpha-branched alpha,beta-unsaturated-ketone","Benzenoid","Pyran","Acetamide","Vinylogous amide","Alpha,beta-unsaturated ketone","Enone","Acryloyl-group","Ketone","Carboxamide group","Amino acid or derivatives","Oxacycle","Ether","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary amine","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Amine","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003522","name":"2,2-dimethyl-1-benzopyrans","chemont_id":"CHEMONTID:0003522","description":"Organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000350","name":"Butyrophenones","chemont_id":"CHEMONTID:0000350","description":"Compounds containing 1-phenylbutan-1-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000129","name":"Alcohols and polyols","chemont_id":"CHEMONTID:0000129","description":"Organic compounds in which at least one hydroxyl functional group (-OH) is bound to a carbon atom, usually connected to other carbon or hydrogen atoms."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}